2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 765086
• 分子式: C17H18Cl2N2O3
• 平均质量: 369.24242
• 单一同位素质量: 368.06944781
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H18Cl2N2O3/c1-23-16-8-20-12(7-15(16)22)9-21-4-5-24-17(10-21)11-2-3-13(18)14(19)6-11/h2-3,6-8,17H,4-5,9-10H2,1H3,(H,20,22)
• InChIKey: ILACDFWVTVBMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.409883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0610185
• LogD (pH = 7.4): 3.0900967
• Log P: 3.0910347
• 摩尔折射率: 93.3326 cm^3
• 极化性: 36.651825 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.62
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4